This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Research in genetics and biophysics shows how much scientific fields can thrive when original data are readily available in public databases. A well-known example is the storage of experimental three-dimensional structures in the Protein Databank (PDB). Unfortunately, in theoretical chemistry this exchange of information is much less developed. We are particularly interested in the behavior of ligands in proteins, which is of invaluable importance for the understanding of biological processes and the design of pharmaceutical agents.